2-cyclopentyl-8-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 490781
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)C3CCCC3)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C21H29N3O3/c1-15-11-18(25)17(12-22-15)20(27)23-10-4-8-21(13-23)9-7-19(26)24(14-21)16-5-2-3-6-16/h11-12,16H,2-10,13-14H2,1H3,(H,22,25)
• InChIKey: VVJRZKRQQBQGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-[(6-methyl-4-oxo-1,4-dihydro-3-pyridinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.123617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0986279
• LogD (pH = 7.4): 1.0986218
• Log P: 1.0986296
• 摩尔折射率: 104.5467 cm^3
• 极化性: 39.651295 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.35
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2